• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Understanding reaction mechanisms in organic chemistry from catastrophe theory: Ozone addition on benzene
【24h】

Understanding reaction mechanisms in organic chemistry from catastrophe theory: Ozone addition on benzene

机译：从突变理论理解有机化学中的反应机理：在苯上添加臭氧

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The potential energy profiles of the endo and exo additions of ozone on benzene have been theoretically investigated within the framework provided by the electron localization function (ELF). This has been done by carrying out hybrid Hartree-Fock DFT B3LYP calculation followed by a bonding evolution theory (BET) analysis. For both approaches, the reaction is exothermic by ～98 kJ mol~(-1). However, the activation energy is calculated to 10 kJ mol ~(-1) lower in the endo channel than in the exo one; therefore the formation of the endo C_6H_6O_3 adduct is kinetically favored. Six structural stability domains are identified along both reaction pathways as well as the bifurcation catastrophes responsible for the changes in the topology of the system. This provides a chemical description of the reaction mechanism in terms of heterolytic synchronous bond formation.
机译：理论上已经在电子定位功能（ELF）提供的框架内研究了臭氧在苯上的内向和外向加成的势能图。这是通过执行混合Hartree-Fock DFT B3LYP计算，然后进行键合演化理论（BET）分析来完成的。对于这两种方法，反应均以〜98 kJ mol〜（-1）放热。然而，据计算，内通道的活化能比外通道的活化能低10 kJ mol〜（-1）。因此，在动力学上倾向于形成内C_6H_6O_3加合物。沿着两个反应路径以及负责系统拓扑变化的分叉灾难，确定了六个结构稳定域。这提供了关于反应机理的化学描述，描述了杂合同步键的形成。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号